2-[1-[4-[6-(diethylamino)pyrazin-2-yl]-2,6-difluorophenyl]pyrrolidin-3-yl]acetic acid

C20H24F2N4O2 — CID 121447414

IUPAC2-[1-[4-[6-(diethylamino)pyrazin-2-yl]-2,6-difluorophenyl]pyrrolidin-3-yl]acetic acid
SMILESCCN(CC)c1cncc(-c2cc(F)c(N3CCC(CC(=O)O)C3)c(F)c2)n1
InChIInChI=1S/C20H24F2N4O2/c1-3-25(4-2)18-11-23-10-17(24-18)14-8-15(21)20(16(22)9-14)26-6-5-13(12-26)7-19(27)28/h8-11,13H,3-7,12H2,1-2H3,(H,27,28)
InChIKeyFWMVBXALWSQMSU-UHFFFAOYSA-N
MW390.43 g/mol
LogP3.57
Rot. Bonds7

About 2-[1-[4-[6-(diethylamino)pyrazin-2-yl]-2,6-difluorophenyl]pyrrolidin-3-yl]acetic acid

2-[1-[4-[6-(diethylamino)pyrazin-2-yl]-2,6-difluorophenyl]pyrrolidin-3-yl]acetic acid (PubChem CID 121447414) has the molecular formula C20H24F2N4O2 and a molecular weight of 390.43 g/mol. Its IUPAC name is 2-[1-[4-[6-(diethylamino)pyrazin-2-yl]-2,6-difluorophenyl]pyrrolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[4-[6-(diethylamino)pyrazin-2-yl]-2,6-difluorophenyl]pyrrolidin-3-yl]acetic acid
PubChem CID121447414
Molecular FormulaC20H24F2N4O2
Molecular Weight390.43 g/mol
Exact Mass390.19
IUPAC Name2-[1-[4-[6-(diethylamino)pyrazin-2-yl]-2,6-difluorophenyl]pyrrolidin-3-yl]acetic acid
SMILESCCN(CC)c1cncc(-c2cc(F)c(N3CCC(CC(=O)O)C3)c(F)c2)n1
InChIInChI=1S/C20H24F2N4O2/c1-3-25(4-2)18-11-23-10-17(24-18)14-8-15(21)20(16(22)9-14)26-6-5-13(12-26)7-19(27)28/h8-11,13H,3-7,12H2,1-2H3,(H,27,28)
InChIKeyFWMVBXALWSQMSU-UHFFFAOYSA-N
XLogP3.57
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.43
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[6-(diethylamino)pyrazin-2-yl]-2,6-difluorophenyl]pyrrolidin-3-yl]acetic acid?
The IUPAC name of 2-[1-[4-[6-(diethylamino)pyrazin-2-yl]-2,6-difluorophenyl]pyrrolidin-3-yl]acetic acid (CID 121447414) is 2-[1-[4-[6-(diethylamino)pyrazin-2-yl]-2,6-difluorophenyl]pyrrolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[4-[6-(diethylamino)pyrazin-2-yl]-2,6-difluorophenyl]pyrrolidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-[4-[6-(diethylamino)pyrazin-2-yl]-2,6-difluorophenyl]pyrrolidin-3-yl]acetic acid is CCN(CC)c1cncc(-c2cc(F)c(N3CCC(CC(=O)O)C3)c(F)c2)n1.
What is the InChIKey of 2-[1-[4-[6-(diethylamino)pyrazin-2-yl]-2,6-difluorophenyl]pyrrolidin-3-yl]acetic acid?
The InChIKey is FWMVBXALWSQMSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F2N4O2/c1-3-25(4-2)18-11-23-10-17(24-18)14-8-15(21)20(16(22)9-14)26-6-5-13(12-26)7-19(27)28/h8-11,13H,3-7,12H2,1-2H3,(H,27,28).
What are the key properties of 2-[1-[4-[6-(diethylamino)pyrazin-2-yl]-2,6-difluorophenyl]pyrrolidin-3-yl]acetic acid?
2-[1-[4-[6-(diethylamino)pyrazin-2-yl]-2,6-difluorophenyl]pyrrolidin-3-yl]acetic acid has a molecular weight of 390.43 g/mol, XLogP of 3.57, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-[6-(diethylamino)pyrazin-2-yl]-2,6-difluorophenyl]pyrrolidin-3-yl]acetic acid is sourced from PubChem (CID 121447414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).